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scopus(9)
A general survey of molecular quantum similarity
ArticleAbstract: A comprehensive survey of the theoretical foundations and definitions associated with quantum similaPalabras claves:Atomic shell approximation, Convex sets, Definite positive operators, Density functions, discrete molecular representation, QSAR, QSPR, Quantum objects, Quantum similarity measures and indices, Similarity matrices, Tagged sets, vector semispacesAutores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusConstruction of coherent nano quantitative structure-properties relationships (nano-QSPR) models and catastrophe theory
ArticleAbstract: The structure one can associate to coherent nano-quantitative structure-properties relationship (nanPalabras claves:Catastrophe theory, Nano-QSPR, Nanoparticle size role within nano-QSPR, Nanotechnology (nanotech), QSPRAutores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusApplication of molecular quantum similarity to QSAR
ArticleAbstract: Molecular Quantum Similarity Measures (MQSM), which allow quantitative comparison between molecularPalabras claves:Baker triazines, Carbó index, Indole derivatives, Non-branched alkanes, QSAR, QSPR, Quantum Molecular Similarity MeasuresAutores:Amat L., Besalu E., Fradera X., Ramón Carbö-D̈orcaFuentes:scopusEMP as a similarity measure: A geometric point of view
ArticleAbstract: Soft Coulomb potentials constructed by multiplying the classical potential by a Gaussian function (oPalabras claves:Density functions origin shift, Electrostatic molecular potentials (EMP), Similarity integrals, Soft coulomb potentials, Soft EMP, Soft EMP origin shiftAutores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusIdentification of Active Molecular Sites Using Quantum-Self-Similarity Measures
ArticleAbstract: A novel approach to construct theoretical QSAR models is proposed. This technique, based on the systPalabras claves:Autores:Amat L., Besalu E., Ponec R., Ramón Carbö-D̈orcaFuentes:scopusStructure-activity relationships of a steroid family using quantum similarity measures and topological quantum similarity indices
ArticleAbstract: This work will try to study an application example of quantum similarity measures, in order to deterPalabras claves:Atomic shell approximation (ASA), Corticosteroid binding globulin (CBG), Molecular quantum similarity indices (MQSI), Molecular quantum similarity measures (MQSM), Multilinear regression (MLR), principal component analysis (PCA), Quantitative structure-activity relationships (QSAR), Topological matrix (TM), Topological quantum similarity indices (TQSI)Autores:Amat L., Besalu E., Lobato M., Ramón Carbö-D̈orcaFuentes:scopusMolecular quantum similarity and the fundamentals of QSAR
ArticleAbstract: A general overview on quantum similarity and applications to QSAR is presented. The concepts regardiPalabras claves:Autores:Amat L., Besalu E., Gironés X., Ramón Carbö-D̈orcaFuentes:scopusMolecular quantum similarity measures tuned 3D QSAR: An antitumoral family validation study
ArticleAbstract: In this work, a new methodology to construct a tuned QSAR model is presented, which is based on a coPalabras claves:Atomic shell approximation, Camptothecin analogues, Carbó index, Classical scaling analysis, Convex sets, DNA topoisomerase-I, Molecular quantum similarity measures, Promolecular densities, Similarity matrices, Tuned 3D QSARAutores:Amat L., Besalu E., Ramón Carbö-D̈orca, Robert D.Fuentes:scopusTopological quantum similarity indices and their use in QSAR: Application to several families of antimalarial compounds
ArticleAbstract: New 3D molecular topological indices are described. From the underlying theoretical foundation, it iPalabras claves:Autores:Besalu E., Gallegos A., Ramón Carbö-D̈orcaFuentes:scopus